DFT and TD-DFT studies of 1,3,5-Tris (dipheny1amino) benzene derivatives based hole transport materials: application for perovskite solar cells

Abstract The current study examined a series of 1,3,5-tris (diphenylamino) benzene derivatives used as hole transport materials in perovskite solar cells (HTM1-HTM9). All calculations were performed utilizing the density functional theory (DFT) and TD/DFT procedures at B3LYP/6-311G level. ground state geometry, frontier molecular orbital (FMO), photoelectric properties reorganization energies absorption spectra investigated. energy levels highest occupied orbitals (HOMOs) lowest unoccupied (LUMOs) calculated for HTM1-HTM9, compared to all compounds under investigation spiro-OMeTAD, HTM 8 has HOMO level, indicating favourable overlap with MAPbI3 active layer.